R-3c (167)¶

Date page updated: 2018-4-17
Space group type: R-3c (167) / -R 3 2”c
Number of formula units (Z): 6
Phonon raw data: mp-10461-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-10461/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.7423288400000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8711644200000004,     8.4371042700000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5943397299999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0254188600000000,  0.8446299300000000,  0.3999667500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1553700700000000,  0.1807889400000000,  0.3999667500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8192110600000000,  0.9745811400000000,  0.3999667500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6412478000000000,  0.1525444000000000,  0.4333665800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8474556000000000,  0.4887034100000000,  0.4333665800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5112965900000001,  0.3587522000000000,  0.4333665800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9745811400000000,  0.1553700700000000,  0.6000332500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8446299300000000,  0.8192110600000000,  0.6000332500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1807889400000000,  0.0254188600000000,  0.6000332500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3587522000000000,  0.8474556000000000,  0.5666334200000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4887034100000000,  0.6412478000000000,  0.5666334200000001 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1525444000000000,  0.5112965900000001,  0.5666334200000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6920855299999999,  0.1779632600000000,  0.7333000800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8220367400000000,  0.5141222700000000,  0.7333000800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4858777300000000,  0.3079144700000000,  0.7333000800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3079144700000000,  0.4858777300000000,  0.7666999200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5141222700000000,  0.8220367400000000,  0.7666999200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1779632600000000,  0.6920855299999999,  0.7666999200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6412478000000000,  0.4887034100000000,  0.9333665799999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5112965900000001,  0.1525444000000000,  0.9333665799999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8474556000000000,  0.3587522000000000,  0.9333665799999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0254188600000000,  0.1807889400000000,  0.8999667500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1553700700000000,  0.9745811400000000,  0.8999667500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8192110600000000,  0.8446299300000000,  0.8999667500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3587522000000000,  0.5112965900000001,  0.0666334200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4887034100000000,  0.8474556000000000,  0.0666334200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1525444000000000,  0.6412478000000000,  0.0666334200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9745811400000000,  0.8192110600000000,  0.1000332500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1807889400000000,  0.1553700700000000,  0.1000332500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8446299300000000,  0.0254188600000000,  0.1000332500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3079144700000000,  0.8220367400000000,  0.2666999200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1779632600000000,  0.4858777300000000,  0.2666999200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5141222700000000,  0.6920855299999999,  0.2666999200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6920855299999999,  0.5141222700000000,  0.2333000800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8220367400000000,  0.3079144700000000,  0.2333000800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4858777300000000,  0.1779632600000000,  0.2333000800000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Sr # 43
  coordinates: [  0.9821235900000000,  0.3154569300000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.6845430700000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.6666666700000000,  0.9821235900000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.0178764100000000,  0.6845430700000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.3154569300000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.3333333300000000,  0.0178764100000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.6487902600000000,  0.6487902600000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.3512097400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.3333333300000000,  0.3154569300000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.6845430700000000,  0.0178764100000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.9821235900000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.0000000000000000,  0.3512097400000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.3154569300000000,  0.9821235900000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.0178764100000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.0000000000000000,  0.6487902600000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.3512097400000000,  0.3512097400000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.6487902600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.6666666700000000,  0.6845430700000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sb # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 121.760000
- symbol: Sb # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 121.760000
- symbol: Sb # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 121.760000
- symbol: Sb # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 121.760000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66

Citation¶

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.